1-(4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]-pyrimidin-2-yl)-N-(but-2-yn-1-yl)-2-methyl-1H-indole-4-carboxamide

ID: ALA4535642

Chembl Id: CHEMBL4535642

PubChem CID: 155547513

Max Phase: Preclinical

Molecular Formula: C28H27N5O2

Molecular Weight: 465.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)COCC2

Standard InChI:  InChI=1S/C28H27N5O2/c1-3-4-14-29-27(34)21-11-8-12-25-22(21)16-19(2)33(25)28-31-24-13-15-35-18-23(24)26(32-28)30-17-20-9-6-5-7-10-20/h5-12,16H,13-15,17-18H2,1-2H3,(H,29,34)(H,30,31,32)

Standard InChI Key:  NBOTXRNZGDLCSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4535642

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.56

Molecular Weight (Monoisotopic): 465.2165

AlogP: 4.17

#Rotatable Bonds: 6

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.90

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.08

References

1. Ding R, Zhang T, Wilson DJ, Xie J, Williams J, Xu Y, Ye Y, Chen L..  (2019)  Discovery of Irreversible p97 Inhibitors.,  62  (5): [PMID:30830772] [10.1021/acs.jmedchem.9b00144]

Source

Source(1):

• Scientific Literature